7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

Systemtic Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H28ClN6O3+ MolecularWeight: 447.93842

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H27ClN6O3/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-5-3-6-16(22)13-15)20(24-18)23-7-4-8-27-9-11-31-12-10-27/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,24)/p+1